[5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C29H35F3N6O6S — CID 154698309

About [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 154698309) has the molecular formula C29H35F3N6O6S and a molecular weight of 652.70 g/mol. Its IUPAC name is [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 154698309
• Molecular Formula: C29H35F3N6O6S
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.23
• IUPAC Name: [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CS(=O)(=O)CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C29H35F3N6O6S/c1-45(40,41)15-6-33-22-16-23(36-27-24(22)20(17-34-27)29(30,31)32)35-21-3-2-19(25-26(21)44-14-13-43-25)28(39)38-7-4-18(5-8-38)37-9-11-42-12-10-37/h2-3,16-18H,4-15H2,1H3,(H3,33,34,35,36)
• InChIKey: JERRXVANHWUAJZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 138.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 154698309) is [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CS(=O)(=O)CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is JERRXVANHWUAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O6S/c1-45(40,41)15-6-33-22-16-23(36-27-24(22)20(17-34-27)29(30,31)32)35-21-3-2-19(25-26(21)44-14-13-43-25)28(39)38-7-4-18(5-8-38)37-9-11-42-12-10-37/h2-3,16-18H,4-15H2,1H3,(H3,33,34,35,36).

What are the key properties of [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 652.70 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(2-methylsulfonylethylamino)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 154698309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).